Compound Detail
CHEMBL423959
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CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4s3)S(=O)(=O)CC(=O)O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL423959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOTDACOLCVTNCC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
3.45
ALogP
7
HBA
4
HBD
160.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Trypsin II CHEMBL4290 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration to factor Xa | 12565972 |
| Trypsin II | IC50 | = | 63.0 | nM | 7.2 | Inhibitory concentration against trypsin | 12565972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Coagulation factor X | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Trypsin II | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine